2-[[5-(5-fluoro-3-pyridinyl)-3-[1-[3-[2-[[2-(5-methyl-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-2-yl]propan-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydro-1H-inden-5-ol

C47H45FN12O — CID 142460425

About 2-[[5-(5-fluoro-3-pyridinyl)-3-[1-[3-[2-[[2-(5-methyl-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-2-yl]propan-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydro-1H-inden-5-ol

2-[[5-(5-fluoro-3-pyridinyl)-3-[1-[3-[2-[[2-(5-methyl-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-2-yl]propan-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydro-1H-inden-5-ol (PubChem CID 142460425) has the molecular formula C47H45FN12O and a molecular weight of 812.96 g/mol. Its IUPAC name is 2-[[5-(5-fluoro-3-pyridinyl)-3-[1-[3-[2-[[2-(5-methyl-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-2-yl]propan-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydro-1H-inden-5-ol.

Molecular Properties

• Compound Name: 2-[[5-(5-fluoro-3-pyridinyl)-3-[1-[3-[2-[[2-(5-methyl-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-2-yl]propan-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydro-1H-inden-5-ol
• PubChem CID: 142460425
• Molecular Formula: C47H45FN12O
• Molecular Weight: 812.96 g/mol
• Exact Mass: 812.38
• IUPAC Name: 2-[[5-(5-fluoro-3-pyridinyl)-3-[1-[3-[2-[[2-(5-methyl-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-2-yl]propan-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydro-1H-inden-5-ol
• SMILES: Cc1cncc(-c2nc(NCCc3c(CC(C)c4cnn5c(NC6Cc7ccc(O)cc7C6)cc(-c6cncc(F)c6)nc45)[nH]c4ccccc34)c3ncn(C(C)C)c3n2)c1
• InChI: InChI=1S/C47H45FN12O/c1-26(2)59-25-52-43-45(57-44(58-47(43)59)32-13-27(3)20-49-22-32)51-12-11-37-36-7-5-6-8-39(36)55-41(37)14-28(4)38-24-53-60-42(54-34-16-29-9-10-35(61)18-30(29)17-34)19-40(56-46(38)60)31-15-33(48)23-50-21-31/h5-10,13,15,18-26,28,34,54-55,61H,11-12,14,16-17H2,1-4H3,(H,51,57,58)
• InChIKey: HJZSDIGOPCTGAF-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 159.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.96
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-fluoro-3-pyridinyl)-3-[1-[3-[2-[[2-(5-methyl-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-2-yl]propan-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydro-1H-inden-5-ol?

The IUPAC name of 2-[[5-(5-fluoro-3-pyridinyl)-3-[1-[3-[2-[[2-(5-methyl-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-2-yl]propan-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydro-1H-inden-5-ol (CID 142460425) is 2-[[5-(5-fluoro-3-pyridinyl)-3-[1-[3-[2-[[2-(5-methyl-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-2-yl]propan-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydro-1H-inden-5-ol.

What is the SMILES notation for 2-[[5-(5-fluoro-3-pyridinyl)-3-[1-[3-[2-[[2-(5-methyl-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-2-yl]propan-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydro-1H-inden-5-ol?

The canonical SMILES for 2-[[5-(5-fluoro-3-pyridinyl)-3-[1-[3-[2-[[2-(5-methyl-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-2-yl]propan-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydro-1H-inden-5-ol is Cc1cncc(-c2nc(NCCc3c(CC(C)c4cnn5c(NC6Cc7ccc(O)cc7C6)cc(-c6cncc(F)c6)nc45)[nH]c4ccccc34)c3ncn(C(C)C)c3n2)c1.

What is the InChIKey of 2-[[5-(5-fluoro-3-pyridinyl)-3-[1-[3-[2-[[2-(5-methyl-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-2-yl]propan-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydro-1H-inden-5-ol?

The InChIKey is HJZSDIGOPCTGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H45FN12O/c1-26(2)59-25-52-43-45(57-44(58-47(43)59)32-13-27(3)20-49-22-32)51-12-11-37-36-7-5-6-8-39(36)55-41(37)14-28(4)38-24-53-60-42(54-34-16-29-9-10-35(61)18-30(29)17-34)19-40(56-46(38)60)31-15-33(48)23-50-21-31/h5-10,13,15,18-26,28,34,54-55,61H,11-12,14,16-17H2,1-4H3,(H,51,57,58).

What are the key properties of 2-[[5-(5-fluoro-3-pyridinyl)-3-[1-[3-[2-[[2-(5-methyl-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-2-yl]propan-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydro-1H-inden-5-ol?

2-[[5-(5-fluoro-3-pyridinyl)-3-[1-[3-[2-[[2-(5-methyl-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-2-yl]propan-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydro-1H-inden-5-ol has a molecular weight of 812.96 g/mol, XLogP of 8.79, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(5-fluoro-3-pyridinyl)-3-[1-[3-[2-[[2-(5-methyl-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-2-yl]propan-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydro-1H-inden-5-ol is sourced from PubChem (CID 142460425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).